(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 326657
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3O2S/c1-13-6-10-26-18(13)16-5-9-23(12-17(16)24)20(25)15-4-2-3-14(11-15)19-21-7-8-22-19/h2-4,6-8,10-11,16-17,24H,5,9,12H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: RRVKRUYREVOOPJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.616238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2137702
• LogD (pH = 7.4): 2.8495774
• Log P: 2.8780806
• 摩尔折射率: 113.0426 cm^3
• 极化性: 39.340027 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3